1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride

C16H25ClN2O2 — CID 16682514

IUPAC1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride
SMILESCc1ccc(C(=O)OC(C)CN2CCN(C)CC2)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13-4-6-15(7-5-13)16(19)20-14(2)12-18-10-8-17(3)9-11-18;/h4-7,14H,8-12H2,1-3H3;1H
InChIKeyIVAVOHDEAONFKP-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride

1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride (PubChem CID 16682514) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride
PubChem CID16682514
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride
SMILESCc1ccc(C(=O)OC(C)CN2CCN(C)CC2)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13-4-6-15(7-5-13)16(19)20-14(2)12-18-10-8-17(3)9-11-18;/h4-7,14H,8-12H2,1-3H3;1H
InChIKeyIVAVOHDEAONFKP-UHFFFAOYSA-N
XLogP2.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride?
The IUPAC name of 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride (CID 16682514) is 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride is Cc1ccc(C(=O)OC(C)CN2CCN(C)CC2)cc1.Cl.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride?
The InChIKey is IVAVOHDEAONFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-13-4-6-15(7-5-13)16(19)20-14(2)12-18-10-8-17(3)9-11-18;/h4-7,14H,8-12H2,1-3H3;1H.
What are the key properties of 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride?
1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)propan-2-yl 4-methylbenzoate;hydrochloride is sourced from PubChem (CID 16682514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).